[(3R,4R)-4-[(dimethylamino)methyl]-1-{[6-(dimethylamino)pyridin-3-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 685823
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(C)C)Cc1cnc(N(C)C)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C16H28N4O/c1-18(2)9-14-10-20(11-15(14)12-21)8-13-5-6-16(17-7-13)19(3)4/h5-7,14-15,21H,8-12H2,1-4H3/t14-,15-/m1/s1
• InChIKey: PULHXDFQIBKYLP-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-{[6-(dimethylamino)pyridin-3-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-{[6-(dimethylamino)pyridin-3-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-4-[(dimethylamino)methyl]-1-{[6-(dimethylamino)pyridin-3-yl]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.616926
• LogD (pH = 7.4): -2.0223448
• Log P: 0.4537174
• 摩尔折射率: 89.0567 cm^3
• 极化性: 33.76862 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.07
• LOG S: -0.38
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 6